#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/45/4124589.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4124589
loop_
_publ_author_name
'Blake, Matthew P.'
'Kaltsoyannis, Nikolas'
'Mountford, Philip'
_publ_section_title
;
 Probing the Limits of Alkaline Earth-Transition Metal Bonding: An
 Experimental and Computational Study.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12352
_journal_page_last               12368
_journal_paper_doi               10.1021/jacs.5b07866
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C124 H140 Co4 O22 P4 Sr2, 1.5 (C4 H8 O)'
_chemical_formula_sum            'C130 H152 Co4 O23.5 P4 Sr2'
_chemical_formula_weight         2625.49
_chemical_name_systematic
;
[Sr{Co(CO)3(PPh3)}2(THF)5]2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.3817(17)
_cell_angle_beta                 98.1349(17)
_cell_angle_gamma                99.476(2)
_cell_formula_units_Z            1
_cell_length_a                   14.1017(3)
_cell_length_b                   14.7448(4)
_cell_length_c                   16.2679(3)
_cell_measurement_reflns_used    19425
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      3
_cell_volume                     3203.43(13)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33331
_diffrn_reflns_theta_full        74.270
_diffrn_reflns_theta_max         76.567
_diffrn_reflns_theta_min         3.133
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.026
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.11
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         11853
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.0022120
_refine_ls_shift/su_mean         0.0000946
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 12.7 -15.8 3.52 1.85 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0111
_refine_ls_wR_factor_gt          0.0109
_refine_ls_wR_factor_ref         0.0108
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                12283
_reflns_number_total             13315
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.73
_oxford_diffrn_Wilson_scale      0.06
_oxford_refine_ls_r_factor_ref   0.0500
_oxford_refine_ls_scale          4.2592(16)
_oxford_reflns_number_all        13264
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ja5b07866_si_002.cif
_cod_data_source_block           compound_17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C130 H152 Co4 O23.50 P4 Sr2'
_cod_database_code               4124589
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Sr1 Sr 0.796666(9) 0.312888(9) 0.776735(8) 0.0189 1.0000 Uani . .
Co1 Co 0.846865(16) 0.621994(16) 1.039497(14) 0.0168 1.0000 Uani . .
Co2 Co 0.763071(17) 0.169046(17) 0.435224(15) 0.0195 1.0000 Uani . .
O1 O 0.83810(9) 0.46870(8) 0.89103(7) 0.0368 1.0000 Uani . .
O2 O 1.03562(8) 0.70369(9) 1.14911(8) 0.0383 1.0000 Uani . .
O3 O 0.71860(9) 0.55780(11) 1.14993(8) 0.0498 1.0000 Uani . .
O4 O 0.78165(10) 0.24075(9) 0.61862(7) 0.0412 1.0000 Uani . .
O5 O 0.91837(10) 0.24736(10) 0.35429(9) 0.0534 1.0000 Uani . .
O6 O 0.74300(10) -0.03605(8) 0.39227(9) 0.0484 1.0000 Uani . .
O7 O 0.61161(7) 0.26627(7) 0.77851(7) 0.0305 1.0000 Uani . U
O8 O 0.70343(7) 0.42097(7) 0.70268(7) 0.0304 1.0000 Uani . U
O9 O 0.92987(8) 0.42453(8) 0.72529(7) 0.0333 1.0000 Uani . U
O10 O 0.77657(7) 0.27726(8) 0.92630(6) 0.0304 1.0000 Uani . U
O11 O 0.77963(12) 0.12757(9) 0.75334(8) 0.0535 1.0000 Uani . .
P1 P 0.78438(2) 0.72821(2) 0.98880(2) 0.0178 1.0000 Uani . .
P2 P 0.63440(2) 0.20819(2) 0.37378(2) 0.0201 1.0000 Uani . .
C1 C 0.84292(11) 0.53120(10) 0.95122(9) 0.0257 1.0000 Uani . .
C2 C 0.96021(11) 0.67359(10) 1.10241(9) 0.0264 1.0000 Uani . .
C3 C 0.76930(10) 0.58473(11) 1.10612(9) 0.0276 1.0000 Uani . .
C4 C 0.81896(10) 0.84931(10) 1.05677(9) 0.0213 1.0000 Uani . .
C5 C 0.79884(11) 0.86340(11) 1.13998(10) 0.0289 1.0000 Uani . .
C6 C 0.82919(12) 0.95148(11) 1.19707(10) 0.0360 1.0000 Uani . .
C7 C 0.88102(12) 1.02627(11) 1.17327(11) 0.0353 1.0000 Uani . .
C8 C 0.90196(12) 1.01318(11) 1.09146(11) 0.0356 1.0000 Uani . .
C9 C 0.87001(12) 0.92544(11) 1.03259(10) 0.0302 1.0000 Uani . .
C10 C 0.65046(10) 0.70788(10) 0.96853(8) 0.0210 1.0000 Uani . .
C11 C 0.59834(11) 0.61440(10) 0.95323(9) 0.0255 1.0000 Uani . .
C12 C 0.49717(11) 0.59373(11) 0.93487(10) 0.0303 1.0000 Uani . .
C13 C 0.44642(11) 0.66571(12) 0.93060(10) 0.0320 1.0000 Uani . .
C14 C 0.49611(11) 0.75833(11) 0.94523(10) 0.0304 1.0000 Uani . .
C15 C 0.59782(10) 0.77969(10) 0.96551(9) 0.0257 1.0000 Uani . .
C16 C 0.81296(10) 0.74632(9) 0.88573(8) 0.0216 1.0000 Uani . .
C17 C 0.90270(10) 0.72964(10) 0.86631(9) 0.0256 1.0000 Uani . .
C18 C 0.93050(11) 0.74307(11) 0.79052(10) 0.0298 1.0000 Uani . .
C19 C 0.86868(12) 0.77222(12) 0.73284(10) 0.0334 1.0000 Uani . .
C20 C 0.77889(12) 0.78889(13) 0.75060(10) 0.0380 1.0000 Uani . .
C21 C 0.75124(12) 0.77574(12) 0.82688(10) 0.0318 1.0000 Uani . .
C22 C 0.77457(11) 0.21307(10) 0.54375(9) 0.0261 1.0000 Uani . .
C23 C 0.85715(11) 0.21729(11) 0.38746(10) 0.0310 1.0000 Uani . .
C24 C 0.74872(11) 0.04567(11) 0.40856(9) 0.0299 1.0000 Uani . .
C25 C 0.57449(10) 0.13240(10) 0.26720(8) 0.0228 1.0000 Uani . .
C26 C 0.47349(10) 0.11297(10) 0.23760(9) 0.0258 1.0000 Uani . .
C27 C 0.43256(11) 0.04993(11) 0.15977(9) 0.0305 1.0000 Uani . .
C28 C 0.49132(12) 0.00508(11) 0.10941(10) 0.0327 1.0000 Uani . .
C29 C 0.59153(12) 0.02412(11) 0.13786(10) 0.0333 1.0000 Uani . .
C30 C 0.63259(11) 0.08766(11) 0.21592(9) 0.0287 1.0000 Uani . .
C31 C 0.65161(11) 0.32826(10) 0.35685(9) 0.0246 1.0000 Uani . .
C32 C 0.59648(13) 0.35455(11) 0.29156(10) 0.0344 1.0000 Uani . .
C33 C 0.61026(15) 0.44902(12) 0.28625(11) 0.0446 1.0000 Uani . .
C34 C 0.67922(14) 0.51764(12) 0.34624(11) 0.0429 1.0000 Uani . .
C35 C 0.73478(13) 0.49262(12) 0.41124(11) 0.0381 1.0000 Uani . .
C36 C 0.72223(12) 0.39845(11) 0.41599(10) 0.0324 1.0000 Uani . .
C37 C 0.52903(10) 0.20644(10) 0.42903(8) 0.0218 1.0000 Uani . .
C38 C 0.50445(12) 0.13033(11) 0.46524(10) 0.0328 1.0000 Uani . .
C39 C 0.42505(12) 0.12345(13) 0.50695(12) 0.0394 1.0000 Uani . .
C40 C 0.37051(11) 0.19278(13) 0.51513(10) 0.0355 1.0000 Uani . .
C41 C 0.39461(11) 0.26998(12) 0.48030(10) 0.0336 1.0000 Uani . .
C42 C 0.47240(10) 0.27592(11) 0.43670(10) 0.0279 1.0000 Uani . .
C43 C 0.56566(12) 0.33664(14) 0.82666(12) 0.0426 1.0000 Uani D U
C44 C 0.4570(3) 0.3027(3) 0.7939(4) 0.0550 0.5000 Uani D U
C441 C 0.4661(3) 0.2824(3) 0.8303(3) 0.0454 0.5000 Uani D U
C45 C 0.4493(3) 0.1965(3) 0.7786(4) 0.0530 0.5000 Uani D U
C451 C 0.4411(3) 0.2111(4) 0.7446(3) 0.0490 0.5000 Uani D U
C46 C 0.53763(11) 0.18111(13) 0.73856(12) 0.0404 1.0000 Uani D U
C47 C 0.62844(12) 0.38595(12) 0.62703(11) 0.0402 1.0000 Uani D U
C48 C 0.59448(15) 0.47069(13) 0.60516(14) 0.0535 1.0000 Uani D U
C49 C 0.6786(2) 0.5525(2) 0.6484(2) 0.0524 0.7000 Uani D U
C491 C 0.6347(5) 0.5528(4) 0.6825(4) 0.0580 0.3000 Uani D U
C50 C 0.72054(15) 0.52271(12) 0.72696(12) 0.0478 1.0000 Uani D U
C51 C 0.92800(15) 0.42940(15) 0.63714(12) 0.0521 1.0000 Uani D U
C52 C 0.9987(3) 0.5203(3) 0.6437(3) 0.0493 0.5000 Uani D U
C521 C 1.0158(4) 0.5002(5) 0.6315(2) 0.0599 0.5000 Uani D U
C53 C 1.07476(13) 0.52693(16) 0.72135(11) 0.0517 1.0000 Uani D U
C54 C 1.00848(12) 0.49801(12) 0.78047(11) 0.0390 1.0000 Uani D U
C55 C 0.70689(12) 0.19792(12) 0.93432(11) 0.0359 1.0000 Uani D U
C56 C 0.75200(14) 0.16629(14) 1.01041(13) 0.0522 1.0000 Uani D U
C57 C 0.8095(3) 0.2576(3) 1.0688(2) 0.0405 0.5000 Uani D U
C571 C 0.8440(3) 0.2402(3) 1.0502(3) 0.0497 0.5000 Uani D U
C58 C 0.83246(13) 0.32212(12) 1.01039(10) 0.0373 1.0000 Uani D U
C59 C 0.72987(14) 0.05514(12) 0.67858(12) 0.0412 1.0000 Uani . .
C60 C 0.80881(16) 0.00729(14) 0.64656(14) 0.0546 1.0000 Uani . .
C61 C 0.88815(16) 0.02756(18) 0.72544(18) 0.0677 1.0000 Uani . .
C62 C 0.84621(19) 0.08181(15) 0.79642(15) 0.0657 1.0000 Uani . .
O101 O 0.82846(15) 0.72100(15) 0.40822(12) 0.0652 0.7500 Uani D U
C101 C 0.8955(2) 0.7591(2) 0.48940(18) 0.0704 0.7500 Uani D U
C102 C 0.9369(2) 0.8594(2) 0.48785(19) 0.0749 0.7500 Uani D U
C103 C 0.9510(2) 0.8413(2) 0.39604(18) 0.0716 0.7500 Uani D U
C104 C 0.8659(2) 0.7647(2) 0.34381(17) 0.0698 0.7500 Uani D U
H51 H 0.7643 0.8117 1.1572 0.0356 1.0000 Uiso R .
H61 H 0.8139 0.9604 1.2529 0.0434 1.0000 Uiso R .
H71 H 0.9026 1.0864 1.2127 0.0427 1.0000 Uiso R .
H81 H 0.9382 1.0645 1.0750 0.0435 1.0000 Uiso R .
H91 H 0.8832 0.9174 0.9761 0.0371 1.0000 Uiso R .
H111 H 0.6333 0.5648 0.9552 0.0302 1.0000 Uiso R .
H121 H 0.4629 0.5303 0.9260 0.0365 1.0000 Uiso R .
H131 H 0.3770 0.6512 0.9171 0.0383 1.0000 Uiso R .
H141 H 0.4608 0.8073 0.9413 0.0369 1.0000 Uiso R .
H151 H 0.6319 0.8436 0.9774 0.0306 1.0000 Uiso R .
H171 H 0.9453 0.7086 0.9056 0.0313 1.0000 Uiso R .
H181 H 0.9924 0.7324 0.7787 0.0363 1.0000 Uiso R .
H191 H 0.8874 0.7809 0.6808 0.0401 1.0000 Uiso R .
H201 H 0.7359 0.8088 0.7107 0.0470 1.0000 Uiso R .
H211 H 0.6898 0.7874 0.8391 0.0384 1.0000 Uiso R .
H261 H 0.4329 0.1439 0.2712 0.0318 1.0000 Uiso R .
H271 H 0.3638 0.0369 0.1407 0.0365 1.0000 Uiso R .
H281 H 0.4631 -0.0383 0.0560 0.0392 1.0000 Uiso R .
H291 H 0.6322 -0.0064 0.1041 0.0404 1.0000 Uiso R .
H301 H 0.7015 0.1011 0.2347 0.0353 1.0000 Uiso R .
H321 H 0.5492 0.3076 0.2499 0.0418 1.0000 Uiso R .
H331 H 0.5714 0.4663 0.2417 0.0530 1.0000 Uiso R .
H341 H 0.6888 0.5818 0.3425 0.0510 1.0000 Uiso R .
H351 H 0.7816 0.5398 0.4531 0.0469 1.0000 Uiso R .
H361 H 0.7622 0.3813 0.4599 0.0387 1.0000 Uiso R .
H381 H 0.5426 0.0826 0.4610 0.0379 1.0000 Uiso R .
H391 H 0.4083 0.0704 0.5302 0.0486 1.0000 Uiso R .
H401 H 0.3170 0.1886 0.5445 0.0416 1.0000 Uiso R .
H411 H 0.3577 0.3186 0.4864 0.0412 1.0000 Uiso R .
H421 H 0.4872 0.3279 0.4116 0.0345 1.0000 Uiso R .
H471 H 0.6540 0.3535 0.5809 0.0508 1.0000 Uiso R .
H472 H 0.5755 0.3442 0.6381 0.0508 1.0000 Uiso R .
H541 H 1.0427 0.4739 0.8229 0.0488 1.0000 Uiso R .
H542 H 0.9837 0.5506 0.8074 0.0488 1.0000 Uiso R .
H551 H 0.6471 0.2165 0.9435 0.0436 1.0000 Uiso R .
H552 H 0.6951 0.1480 0.8840 0.0436 1.0000 Uiso R .
H591 H 0.6819 0.0111 0.6933 0.0504 1.0000 Uiso R .
H592 H 0.6994 0.0825 0.6367 0.0504 1.0000 Uiso R .
H601 H 0.7851 -0.0589 0.6245 0.0670 1.0000 Uiso R .
H602 H 0.8327 0.0339 0.6034 0.0670 1.0000 Uiso R .
H611 H 0.9009 -0.0299 0.7376 0.0825 1.0000 Uiso R .
H612 H 0.9468 0.0643 0.7179 0.0825 1.0000 Uiso R .
H621 H 0.8962 0.1276 0.8365 0.0843 1.0000 Uiso R .
H622 H 0.8130 0.0403 0.8251 0.0843 1.0000 Uiso R .
H1011 H 0.9450 0.7233 0.4960 0.0825 0.7500 Uiso R .
H1012 H 0.8604 0.7602 0.5352 0.0825 0.7500 Uiso R .
H1021 H 0.9974 0.8840 0.5264 0.0857 0.7500 Uiso R .
H1022 H 0.8933 0.9014 0.4991 0.0857 0.7500 Uiso R .
H1031 H 0.9524 0.8975 0.3763 0.0842 0.7500 Uiso R .
H1032 H 1.0103 0.8198 0.3909 0.0842 0.7500 Uiso R .
H1041 H 0.8860 0.7198 0.3021 0.0830 0.7500 Uiso R .
H1042 H 0.8175 0.7917 0.3165 0.0830 0.7500 Uiso R .
H501 H 0.7886 0.5487 0.7436 0.0570 1.0000 Uiso R .
H502 H 0.6883 0.5432 0.7729 0.0570 1.0000 Uiso R .
H481 H 0.5371 0.4799 0.6274 0.0662 1.0000 Uiso R .
H482 H 0.5821 0.4642 0.5450 0.0662 1.0000 Uiso R .
H491 H 0.6566 0.6103 0.6636 0.0640 0.7000 Uiso R .
H492 H 0.7256 0.5592 0.6125 0.0640 0.7000 Uiso R .
H4911 H 0.6588 0.6067 0.6626 0.0668 0.3000 Uiso R .
H4912 H 0.5883 0.5675 0.7176 0.0668 0.3000 Uiso R .
H581 H 0.9002 0.3312 1.0078 0.0470 1.0000 Uiso R .
H582 H 0.8160 0.3817 1.0312 0.0470 1.0000 Uiso R .
H561 H 0.7931 0.1232 0.9943 0.0631 1.0000 Uiso R .
H562 H 0.7032 0.1376 1.0368 0.0631 1.0000 Uiso R .
H571 H 0.8680 0.2475 1.0990 0.0501 0.5000 Uiso R .
H572 H 0.7721 0.2843 1.1084 0.0501 0.5000 Uiso R .
H5711 H 0.8480 0.2594 1.1104 0.0607 0.5000 Uiso R .
H5712 H 0.9006 0.2163 1.0384 0.0607 0.5000 Uiso R .
H511 H 0.9476 0.3761 0.6051 0.0643 1.0000 Uiso R .
H512 H 0.8643 0.4328 0.6112 0.0643 1.0000 Uiso R .
H531 H 1.1122 0.5895 0.7435 0.0614 1.0000 Uiso R .
H532 H 1.1173 0.4841 0.7095 0.0614 1.0000 Uiso R .
H521 H 1.0274 0.5164 0.5939 0.0625 0.5000 Uiso R .
H522 H 0.9679 0.5735 0.6515 0.0625 0.5000 Uiso R .
H5211 H 1.0514 0.4732 0.5904 0.0731 0.5000 Uiso R .
H5212 H 0.9964 0.5544 0.6173 0.0731 0.5000 Uiso R .
H461 H 0.5591 0.1272 0.7516 0.0507 1.0000 Uiso R .
H462 H 0.5239 0.1727 0.6782 0.0507 1.0000 Uiso R .
H431 H 0.5820 0.3403 0.8861 0.0516 1.0000 Uiso R .
H432 H 0.5864 0.3972 0.8164 0.0516 1.0000 Uiso R .
H441 H 0.4212 0.3237 0.8371 0.0661 0.5000 Uiso R .
H442 H 0.4353 0.3230 0.7441 0.0661 0.5000 Uiso R .
H451 H 0.4499 0.1746 0.8294 0.0638 0.5000 Uiso R .
H452 H 0.3911 0.1652 0.7388 0.0638 0.5000 Uiso R .
H4411 H 0.4693 0.2516 0.8760 0.0572 0.5000 Uiso R .
H4412 H 0.4200 0.3226 0.8359 0.0572 0.5000 Uiso R .
H4511 H 0.3910 0.1592 0.7440 0.0593 0.5000 Uiso R .
H4512 H 0.4217 0.2397 0.6996 0.0593 0.5000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co -2.3653 3.6143 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Sr -0.3528 1.8200 17.5663 1.5564 9.8184 14.0988 5.4220 0.1664 2.6694 132.3760
2.5064 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O2 2_767 Sr1 O1 81.46(4) yes
O2 2_767 Sr1 O4 107.00(4) yes
O1 . Sr1 O4 143.93(4) yes
O2 2_767 Sr1 O7 141.11(4) yes
O1 . Sr1 O7 99.17(4) yes
O4 . Sr1 O7 95.19(4) yes
O2 2_767 Sr1 O8 144.77(3) yes
O1 . Sr1 O8 77.82(3) yes
O4 . Sr1 O8 75.96(4) yes
O7 . Sr1 O8 70.90(3) yes
O2 2_767 Sr1 O9 73.25(4) yes
O1 . Sr1 O9 74.60(4) yes
O4 . Sr1 O9 74.64(4) yes
O7 . Sr1 O9 144.80(3) yes
O8 . Sr1 O9 73.94(3) yes
O2 2_767 Sr1 O10 72.13(4) yes
O1 . Sr1 O10 70.97(3) yes
O4 . Sr1 O10 145.08(4) yes
O7 . Sr1 O10 71.48(3) yes
O8 . Sr1 O10 125.55(4) yes
O2 2_767 Sr1 O11 76.82(4) yes
O1 . Sr1 O11 143.32(4) yes
O4 . Sr1 O11 71.62(4) yes
O7 . Sr1 O11 80.64(4) yes
O8 . Sr1 O11 134.18(4) yes
O9 . Sr1 O10 133.89(3) yes
O9 . Sr1 O11 125.07(4) yes
O10 . Sr1 O11 74.37(4) yes
P1 . Co1 C1 105.20(5) yes
P1 . Co1 C2 109.60(5) yes
C1 . Co1 C2 117.04(7) yes
P1 . Co1 C3 105.91(5) yes
C1 . Co1 C3 110.87(7) yes
C2 . Co1 C3 107.68(7) yes
P2 . Co2 C22 107.30(5) yes
P2 . Co2 C23 103.61(5) yes
C22 . Co2 C23 116.12(7) yes
P2 . Co2 C24 109.25(5) yes
C22 . Co2 C24 111.46(7) yes
C23 . Co2 C24 108.66(7) yes
Sr1 . O1 C1 166.24(11) yes
Sr1 2_767 O2 C2 152.72(11) yes
Sr1 . O4 C22 175.45(11) yes
Sr1 . O7 C43 117.98(9) yes
Sr1 . O7 C46 133.30(9) yes
C43 . O7 C46 108.71(12) yes
Sr1 . O8 C47 123.88(8) yes
Sr1 . O8 C50 126.50(9) yes
C47 . O8 C50 109.56(12) yes
Sr1 . O9 C51 124.28(9) yes
Sr1 . O9 C54 125.91(9) yes
C51 . O9 C54 109.41(12) yes
Sr1 . O10 C55 122.44(9) yes
Sr1 . O10 C58 130.20(9) yes
C55 . O10 C58 107.16(11) yes
Sr1 . O11 C59 127.51(10) yes
Sr1 . O11 C62 125.10(12) yes
C59 . O11 C62 103.70(13) yes
Co1 . P1 C4 115.72(4) yes
Co1 . P1 C10 115.39(5) yes
C4 . P1 C10 102.47(6) yes
Co1 . P1 C16 117.22(4) yes
C4 . P1 C16 101.77(6) yes
C10 . P1 C16 102.02(6) yes
Co2 . P2 C25 116.35(5) yes
Co2 . P2 C31 115.97(5) yes
C25 . P2 C31 103.61(6) yes
Co2 . P2 C37 117.11(5) yes
C25 . P2 C37 100.20(6) yes
C31 . P2 C37 101.12(6) yes
O1 . C1 Co1 178.55(13) yes
O2 . C2 Co1 174.68(13) yes
O3 . C3 Co1 178.25(15) yes
P1 . C4 C5 117.32(11) yes
P1 . C4 C9 123.75(11) yes
C5 . C4 C9 118.74(13) yes
C4 . C5 C6 120.61(15) yes
C4 . C5 H51 119.3 no
C6 . C5 H51 120.1 no
C5 . C6 C7 120.44(15) yes
C5 . C6 H61 119.8 no
C7 . C6 H61 119.8 no
C6 . C7 C8 119.55(14) yes
C6 . C7 H71 120.4 no
C8 . C7 H71 120.0 no
C7 . C8 C9 120.70(15) yes
C7 . C8 H81 119.7 no
C9 . C8 H81 119.6 no
C8 . C9 C4 119.93(14) yes
C8 . C9 H91 120.2 no
C4 . C9 H91 119.8 no
P1 . C10 C11 117.91(10) yes
P1 . C10 C15 123.67(11) yes
C11 . C10 C15 118.40(13) yes
C10 . C11 C12 120.87(14) yes
C10 . C11 H111 119.2 no
C12 . C11 H111 119.9 no
C11 . C12 C13 119.81(15) yes
C11 . C12 H121 119.9 no
C13 . C12 H121 120.3 no
C12 . C13 C14 120.40(14) yes
C12 . C13 H131 119.7 no
C14 . C13 H131 119.9 no
C13 . C14 C15 119.96(14) yes
C13 . C14 H141 120.0 no
C15 . C14 H141 120.1 no
C10 . C15 C14 120.52(14) yes
C10 . C15 H151 119.5 no
C14 . C15 H151 120.0 no
P1 . C16 C17 117.42(10) yes
P1 . C16 C21 124.22(11) yes
C17 . C16 C21 118.36(13) yes
C16 . C17 C18 121.03(14) yes
C16 . C17 H171 119.3 no
C18 . C17 H171 119.7 no
C17 . C18 C19 119.99(14) yes
C17 . C18 H181 120.0 no
C19 . C18 H181 120.0 no
C18 . C19 C20 120.02(14) yes
C18 . C19 H191 120.0 no
C20 . C19 H191 120.0 no
C19 . C20 C21 119.93(14) yes
C19 . C20 H201 120.2 no
C21 . C20 H201 119.9 no
C20 . C21 C16 120.67(14) yes
C20 . C21 H211 119.9 no
C16 . C21 H211 119.4 no
O4 . C22 Co2 178.09(13) yes
O5 . C23 Co2 178.40(15) yes
O6 . C24 Co2 177.31(15) yes
P2 . C25 C26 123.56(11) yes
P2 . C25 C30 117.98(11) yes
C26 . C25 C30 118.34(13) yes
C25 . C26 C27 120.62(14) yes
C25 . C26 H261 119.5 no
C27 . C26 H261 119.9 no
C26 . C27 C28 120.50(14) yes
C26 . C27 H271 119.8 no
C28 . C27 H271 119.7 no
C27 . C28 C29 119.40(14) yes
C27 . C28 H281 120.4 no
C29 . C28 H281 120.2 no
C28 . C29 C30 120.05(15) yes
C28 . C29 H291 120.0 no
C30 . C29 H291 119.9 no
C25 . C30 C29 121.08(14) yes
C25 . C30 H301 119.3 no
C29 . C30 H301 119.6 no
P2 . C31 C32 124.34(11) yes
P2 . C31 C36 117.43(11) yes
C32 . C31 C36 118.17(14) yes
C31 . C32 C33 120.73(15) yes
C31 . C32 H321 119.5 no
C33 . C32 H321 119.8 no
C32 . C33 C34 120.22(16) yes
C32 . C33 H331 119.9 no
C34 . C33 H331 119.8 no
C33 . C34 C35 119.75(15) yes
C33 . C34 H341 120.3 no
C35 . C34 H341 120.0 no
C34 . C35 C36 120.18(15) yes
C34 . C35 H351 119.9 no
C36 . C35 H351 119.9 no
C31 . C36 C35 120.93(15) yes
C31 . C36 H361 119.3 no
C35 . C36 H361 119.8 no
P2 . C37 C38 117.51(11) yes
P2 . C37 C42 124.38(11) yes
C38 . C37 C42 118.11(13) yes
C37 . C38 C39 120.82(15) yes
C37 . C38 H381 119.2 no
C39 . C38 H381 120.0 no
C38 . C39 C40 120.65(15) yes
C38 . C39 H391 119.8 no
C40 . C39 H391 119.5 no
C39 . C40 C41 119.40(15) yes
C39 . C40 H401 120.6 no
C41 . C40 H401 120.0 no
C40 . C41 C42 120.12(15) yes
C40 . C41 H411 119.8 no
C42 . C41 H411 120.1 no
C37 . C42 C41 120.87(15) yes
C37 . C42 H421 119.5 no
C41 . C42 H421 119.6 no
O7 . C43 C44 105.5(2) yes
O7 . C43 C441 104.8(2) yes
C44 . C43 C441 27.7(2) yes
O7 . C43 H431 109.8 no
C44 . C43 H431 111.5 no
C441 . C43 H431 86.4 no
O7 . C43 H432 110.7 no
C44 . C43 H432 109.8 no
C441 . C43 H432 132.2 no
H431 . C43 H432 109.5 no
C43 . C44 C45 100.3(3) yes
C43 . C44 H441 110.6 no
C45 . C44 H441 109.6 no
C43 . C44 H442 112.5 no
C45 . C44 H442 114.1 no
H441 . C44 H442 109.5 no
C43 . C441 C451 101.7(3) yes
C43 . C441 H4411 111.4 no
C451 . C441 H4411 111.1 no
C43 . C441 H4412 111.5 no
C451 . C441 H4412 111.5 no
H4411 . C441 H4412 109.5 no
C44 . C45 C46 102.7(3) yes
C44 . C45 H451 113.4 no
C46 . C45 H451 112.0 no
C44 . C45 H452 109.2 no
C46 . C45 H452 109.9 no
H451 . C45 H452 109.5 no
C441 . C451 C46 101.2(3) yes
C441 . C451 H4511 111.6 no
C46 . C451 H4511 111.6 no
C441 . C451 H4512 111.3 no
C46 . C451 H4512 111.5 no
H4511 . C451 H4512 109.5 no
C45 . C46 C451 24.4(2) yes
C45 . C46 O7 104.8(2) yes
C451 . C46 O7 105.1(2) yes
C45 . C46 H461 109.7 no
C451 . C46 H461 129.4 no
O7 . C46 H461 110.2 no
C45 . C46 H462 111.8 no
C451 . C46 H462 89.7 no
O7 . C46 H462 110.8 no
H461 . C46 H462 109.5 no
O8 . C47 C48 106.90(13) yes
O8 . C47 H471 110.4 no
C48 . C47 H471 109.8 no
O8 . C47 H472 110.1 no
C48 . C47 H472 110.2 no
H471 . C47 H472 109.5 no
C47 . C48 C49 104.01(16) yes
C47 . C48 C491 106.4(3) yes
C49 . C48 C491 34.1(3) yes
C47 . C48 H481 110.7 no
C49 . C48 H481 110.4 no
C491 . C48 H481 78.2 no
C47 . C48 H482 111.4 no
C49 . C48 H482 110.8 no
C491 . C48 H482 134.8 no
H481 . C48 H482 109.5 no
C48 . C49 C50 102.69(19) yes
C48 . C49 H491 111.5 no
C50 . C49 H491 111.3 no
C48 . C49 H492 110.8 no
C50 . C49 H492 111.0 no
H491 . C49 H492 109.5 no
C48 . C491 C50 103.2(3) yes
C48 . C491 H4911 107.9 no
C50 . C491 H4911 108.1 no
C48 . C491 H4912 114.0 no
C50 . C491 H4912 113.9 no
H4911 . C491 H4912 109.5 no
C49 . C50 C491 34.2(3) yes
C49 . C50 O8 105.77(16) yes
C491 . C50 O8 107.7(3) yes
C49 . C50 H501 110.4 no
C491 . C50 H501 134.7 no
O8 . C50 H501 110.6 no
C49 . C50 H502 110.3 no
C491 . C50 H502 78.1 no
O8 . C50 H502 110.3 no
H501 . C50 H502 109.5 no
O9 . C51 C52 103.9(2) yes
O9 . C51 C521 109.72(18) yes
C52 . C51 C521 17.0(5) yes
O9 . C51 H511 111.2 no
C52 . C51 H511 111.7 no
C521 . C51 H511 94.8 no
O9 . C51 H512 110.5 no
C52 . C51 H512 110.0 no
C521 . C51 H512 120.1 no
H511 . C51 H512 109.5 no
C51 . C52 C53 103.2(2) yes
C51 . C52 H521 110.6 no
C53 . C52 H521 110.6 no
C51 . C52 H522 111.8 no
C53 . C52 H522 111.0 no
H521 . C52 H522 109.5 no
C51 . C521 C53 103.1(2) yes
C51 . C521 H5211 111.6 no
C53 . C521 H5211 112.0 no
C51 . C521 H5212 110.6 no
C53 . C521 H5212 109.9 no
H5211 . C521 H5212 109.5 no
C52 . C53 C521 16.9(5) yes
C52 . C53 C54 99.5(2) yes
C521 . C53 C54 108.2(2) yes
C52 . C53 H531 111.8 no
C521 . C53 H531 119.1 no
C54 . C53 H531 112.2 no
C52 . C53 H532 112.0 no
C521 . C53 H532 95.1 no
C54 . C53 H532 111.6 no
H531 . C53 H532 109.5 no
C53 . C54 O9 104.88(14) yes
C53 . C54 H541 110.6 no
O9 . C54 H541 110.7 no
C53 . C54 H542 110.3 no
O9 . C54 H542 110.8 no
H541 . C54 H542 109.5 no
O10 . C55 C56 106.39(12) yes
O10 . C55 H551 110.3 no
C56 . C55 H551 110.3 no
O10 . C55 H552 110.1 no
C56 . C55 H552 110.3 no
H551 . C55 H552 109.5 no
C55 . C56 C57 102.6(2) yes
C55 . C56 C571 105.10(18) yes
C57 . C56 C571 25.6(2) yes
C55 . C56 H561 111.1 no
C57 . C56 H561 111.5 no
C571 . C56 H561 87.3 no
C55 . C56 H562 111.3 no
C57 . C56 H562 110.8 no
C571 . C56 H562 129.8 no
H561 . C56 H562 109.5 no
C56 . C57 C58 105.1(2) yes
C56 . C57 H571 110.2 no
C58 . C57 H571 110.7 no
C56 . C57 H572 110.9 no
C58 . C57 H572 110.4 no
H571 . C57 H572 109.5 no
C56 . C571 C58 104.6(2) yes
C56 . C571 H5711 110.0 no
C58 . C571 H5711 110.0 no
C56 . C571 H5712 111.0 no
C58 . C571 H5712 111.7 no
H5711 . C571 H5712 109.5 no
C57 . C58 C571 25.5(2) yes
C57 . C58 O10 108.09(18) yes
C571 . C58 O10 103.7(2) yes
C57 . C58 H581 109.7 no
C571 . C58 H581 88.5 no
O10 . C58 H581 109.2 no
C57 . C58 H582 110.0 no
C571 . C58 H582 132.7 no
O10 . C58 H582 110.3 no
H581 . C58 H582 109.5 no
O11 . C59 C60 104.88(15) yes
O11 . C59 H591 110.4 no
C60 . C59 H591 110.5 no
O11 . C59 H592 110.5 no
C60 . C59 H592 111.1 no
H591 . C59 H592 109.5 no
C59 . C60 C61 103.88(16) yes
C59 . C60 H601 110.9 no
C61 . C60 H601 111.2 no
C59 . C60 H602 110.6 no
C61 . C60 H602 110.7 no
H601 . C60 H602 109.5 no
C60 . C61 C62 104.44(18) yes
C60 . C61 H611 110.5 no
C62 . C61 H611 110.4 no
C60 . C61 H612 111.0 no
C62 . C61 H612 110.9 no
H611 . C61 H612 109.5 no
C61 . C62 O11 104.00(19) yes
C61 . C62 H621 110.8 no
O11 . C62 H621 110.4 no
C61 . C62 H622 111.1 no
O11 . C62 H622 110.9 no
H621 . C62 H622 109.5 no
C101 . O101 C104 108.9(2) yes
O101 . C101 C102 104.4(2) yes
O101 . C101 H1011 111.9 no
C102 . C101 H1011 112.1 no
O101 . C101 H1012 109.8 no
C102 . C101 H1012 109.0 no
H1011 . C101 H1012 109.5 no
C101 . C102 C103 98.4(2) yes
C101 . C102 H1021 111.8 no
C103 . C102 H1021 111.5 no
C101 . C102 H1022 113.5 no
C103 . C102 H1022 111.9 no
H1021 . C102 H1022 109.5 no
C102 . C103 C104 107.2(2) yes
C102 . C103 H1031 110.3 no
C104 . C103 H1031 110.3 no
C102 . C103 H1032 110.3 no
C104 . C103 H1032 109.2 no
H1031 . C103 H1032 109.5 no
C103 . C104 O101 103.0(2) yes
C103 . C104 H1041 112.0 no
O101 . C104 H1041 111.2 no
C103 . C104 H1042 110.6 no
O101 . C104 H1042 110.4 no
H1041 . C104 H1042 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sr1 O2 2_767 2.5724(10) yes
Sr1 O1 . 2.5486(11) yes
Sr1 O4 . 2.5280(10) yes
Sr1 O7 . 2.5928(10) yes
Sr1 O8 . 2.6048(10) yes
Sr1 O9 . 2.6375(10) yes
Sr1 O10 . 2.6401(10) yes
Sr1 O11 . 2.6422(12) yes
Co1 P1 . 2.1707(4) yes
Co1 C1 . 1.7281(14) yes
Co1 C2 . 1.7274(15) yes
Co1 C3 . 1.7510(14) yes
Co2 P2 . 2.1687(4) yes
Co2 C22 . 1.7197(14) yes
Co2 C23 . 1.7572(15) yes
Co2 C24 . 1.7475(16) yes
O1 C1 . 1.1773(18) yes
O2 C2 . 1.1732(18) yes
O3 C3 . 1.1614(19) yes
O4 C22 . 1.1828(19) yes
O5 C23 . 1.158(2) yes
O6 C24 . 1.1635(19) yes
O7 C43 . 1.458(2) yes
O7 C46 . 1.4540(19) yes
O8 C47 . 1.4418(18) yes
O8 C50 . 1.4368(19) yes
O9 C51 . 1.448(2) yes
O9 C54 . 1.4540(19) yes
O10 C55 . 1.4403(18) yes
O10 C58 . 1.4371(18) yes
O11 C59 . 1.438(2) yes
O11 C62 . 1.433(2) yes
P1 C4 . 1.8337(14) yes
P1 C10 . 1.8331(14) yes
P1 C16 . 1.8421(13) yes
P2 C25 . 1.8472(14) yes
P2 C31 . 1.8320(15) yes
P2 C37 . 1.8417(14) yes
C4 C5 . 1.401(2) yes
C4 C9 . 1.391(2) yes
C5 C6 . 1.386(2) yes
C5 H51 . 0.950 no
C6 C7 . 1.378(3) yes
C6 H61 . 0.950 no
C7 C8 . 1.384(2) yes
C7 H71 . 0.950 no
C8 C9 . 1.396(2) yes
C8 H81 . 0.950 no
C9 H91 . 0.950 no
C10 C11 . 1.4035(19) yes
C10 C15 . 1.395(2) yes
C11 C12 . 1.384(2) yes
C11 H111 . 0.950 no
C12 C13 . 1.382(2) yes
C12 H121 . 0.950 no
C13 C14 . 1.382(2) yes
C13 H131 . 0.950 no
C14 C15 . 1.392(2) yes
C14 H141 . 0.950 no
C15 H151 . 0.950 no
C16 C17 . 1.3942(19) yes
C16 C21 . 1.389(2) yes
C17 C18 . 1.389(2) yes
C17 H171 . 0.950 no
C18 C19 . 1.375(2) yes
C18 H181 . 0.950 no
C19 C20 . 1.387(2) yes
C19 H191 . 0.950 no
C20 C21 . 1.395(2) yes
C20 H201 . 0.950 no
C21 H211 . 0.950 no
C25 C26 . 1.398(2) yes
C25 C30 . 1.392(2) yes
C26 C27 . 1.383(2) yes
C26 H261 . 0.950 no
C27 C28 . 1.391(2) yes
C27 H271 . 0.950 no
C28 C29 . 1.385(2) yes
C28 H281 . 0.950 no
C29 C30 . 1.389(2) yes
C29 H291 . 0.950 no
C30 H301 . 0.950 no
C31 C32 . 1.387(2) yes
C31 C36 . 1.397(2) yes
C32 C33 . 1.397(2) yes
C32 H321 . 0.950 no
C33 C34 . 1.381(3) yes
C33 H331 . 0.950 no
C34 C35 . 1.377(3) yes
C34 H341 . 0.950 no
C35 C36 . 1.391(2) yes
C35 H351 . 0.950 no
C36 H361 . 0.950 no
C37 C38 . 1.393(2) yes
C37 C42 . 1.395(2) yes
C38 C39 . 1.390(2) yes
C38 H381 . 0.950 no
C39 C40 . 1.372(2) yes
C39 H391 . 0.950 no
C40 C41 . 1.391(2) yes
C40 H401 . 0.950 no
C41 C42 . 1.389(2) yes
C41 H411 . 0.950 no
C42 H421 . 0.950 no
C43 C44 . 1.512(4) yes
C43 C441 . 1.513(3) yes
C43 H431 . 0.950 no
C43 H432 . 0.950 no
C44 C45 . 1.514(4) yes
C44 H441 . 0.950 no
C44 H442 . 0.950 no
C441 C451 . 1.511(4) yes
C441 H4411 . 0.950 no
C441 H4412 . 0.950 no
C45 C46 . 1.512(4) yes
C45 H451 . 0.950 no
C45 H452 . 0.950 no
C451 C46 . 1.508(4) yes
C451 H4511 . 0.950 no
C451 H4512 . 0.950 no
C46 H461 . 0.950 no
C46 H462 . 0.950 no
C47 C48 . 1.502(2) yes
C47 H471 . 0.950 no
C47 H472 . 0.950 no
C48 C49 . 1.512(3) yes
C48 C491 . 1.513(4) yes
C48 H481 . 0.950 no
C48 H482 . 0.950 no
C49 C50 . 1.512(3) yes
C49 H491 . 0.950 no
C49 H492 . 0.950 no
C491 C50 . 1.500(4) yes
C491 H4911 . 0.950 no
C491 H4912 . 0.950 no
C50 H501 . 0.950 no
C50 H502 . 0.950 no
C51 C52 . 1.507(3) yes
C51 C521 . 1.510(3) yes
C51 H511 . 0.950 no
C51 H512 . 0.950 no
C52 C53 . 1.512(3) yes
C52 H521 . 0.950 no
C52 H522 . 0.950 no
C521 C53 . 1.512(3) yes
C521 H5211 . 0.950 no
C521 H5212 . 0.950 no
C53 C54 . 1.5099(19) yes
C53 H531 . 0.950 no
C53 H532 . 0.950 no
C54 H541 . 0.950 no
C54 H542 . 0.950 no
C55 C56 . 1.509(2) yes
C55 H551 . 0.950 no
C55 H552 . 0.950 no
C56 C57 . 1.499(4) yes
C56 C571 . 1.512(4) yes
C56 H561 . 0.950 no
C56 H562 . 0.950 no
C57 C58 . 1.511(4) yes
C57 H571 . 0.950 no
C57 H572 . 0.950 no
C571 C58 . 1.509(4) yes
C571 H5711 . 0.950 no
C571 H5712 . 0.950 no
C58 H581 . 0.950 no
C58 H582 . 0.950 no
C59 C60 . 1.508(3) yes
C59 H591 . 0.950 no
C59 H592 . 0.950 no
C60 C61 . 1.519(3) yes
C60 H601 . 0.950 no
C60 H602 . 0.950 no
C61 C62 . 1.509(4) yes
C61 H611 . 0.950 no
C61 H612 . 0.950 no
C62 H621 . 0.950 no
C62 H622 . 0.950 no
O101 C101 . 1.4515(18) yes
O101 C104 . 1.4575(18) yes
C101 C102 . 1.5049(19) yes
C101 H1011 . 0.950 no
C101 H1012 . 0.950 no
C102 C103 . 1.5073(19) yes
C102 H1021 . 0.950 no
C102 H1022 . 0.950 no
C103 C104 . 1.5142(18) yes
C103 H1031 . 0.950 no
C103 H1032 . 0.950 no
C104 H1041 . 0.950 no
C104 H1042 . 0.950 no
